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MassBank Record: MSBNK-RIKEN_NPDepo-NGA02098

Crustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN_NPDepo-NGA02098
RECORD_TITLE: Crustecdysone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: SubCategory_DNP: : The sterols, Cholestanes

CH$NAME: Crustecdysone
CH$COMPOUND_CLASS: Steroids
CH$FORMULA: C27H44O7
CH$EXACT_MASS: 480.6475
CH$SMILES: CC(C)(O)CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C27H44O7/c1-23(2,32)9-8-22(31)26(5,33)21-7-11-27(34)16-12-18(28)17-13-19(29)20(30)14-24(17,3)15(16)6-10-25(21,27)4/h12,15,17,19-22,29-34H,6-11,13-14H2,1-5H3/t15-,17-,19+,20-,21-,22+,24+,25+,26+,27+/m0/s1
CH$LINK: CAS 5289-74-7
CH$LINK: CHEMSPIDER 4573597
CH$LINK: INCHIKEY NKDFYOWSKOHCCO-YPVLXUMRSA-N
CH$LINK: COMPTOX DTXSID5040388
CH$LINK: PUBCHEM CID:5459840

AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-006t-0004900000-bf73938316c92014cce4
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
  164.8 2.83 2
  164.9 3.74 3
  165.0 5.0 4
  165.1 6.58 6
  165.2 7.4 7
  165.3 6.19 6
  165.4 3.34 3
  302.6 1.63 1
  302.7 2.75 2
  302.8 4.66 4
  302.9 7.5 7
  303.0 10.65 10
  303.1 12.81 12
  303.2 12.74 12
  303.3 10.25 10
  303.4 6.43 6
  303.5 2.87 2
  370.3 1.27 1
  370.4 2.65 2
  370.5 4.24 4
  370.6 5.81 5
  370.7 8.35 8
  370.8 14.21 14
  370.9 25.67 25
  371.0 43.0 42
  371.1 62.74 62
  371.2 77.5 77
  371.3 79.34 79
  371.4 65.6 65
  371.5 41.93 41
  371.6 18.54 18
  371.7 3.77 3
  426.5 0.76 0
  426.6 2.06 2
  426.7 4.59 4
  426.8 8.05 8
  426.9 11.72 11
  427.0 14.74 14
  427.1 16.64 16
  427.2 17.7 17
  427.3 18.5 18
  427.4 18.47 18
  427.5 15.91 15
  427.6 10.35 10
  427.7 4.08 4
  444.4 1.67 1
  444.5 3.79 3
  444.6 7.02 7
  444.7 11.65 11
  444.8 19.12 19
  444.9 31.47 31
  445.0 49.24 49
  445.1 69.86 69
  445.2 88.4 88
  445.3 99.88 99
  445.4 100.0 99
  445.5 85.39 85
  445.6 57.41 57
  445.7 25.74 25
  445.8 3.32 3
  462.8 3.3 3
  462.9 5.26 5
  463.0 8.96 8
  463.1 13.59 13
  463.2 18.32 18
  463.3 22.53 22
  463.4 24.71 24
  463.5 22.45 22
  463.6 15.29 15
  463.7 6.54 6
  463.8 0.63 0
  480.7 3.28 3
  480.8 4.61 4
  480.9 6.91 6
  481.0 10.14 10
  481.1 13.91 13
  481.2 17.55 17
  481.3 19.8 19
  481.4 19.31 19
  481.5 15.63 15
  481.6 9.92 9
  481.7 4.39 4
  481.8 0.99 0
//

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